3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide

C13H22ClN3O — CID 19543945

IUPAC3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide
SMILESCCCCCCNC(=O)CCn1cc(Cl)c(C)n1
InChIInChI=1S/C13H22ClN3O/c1-3-4-5-6-8-15-13(18)7-9-17-10-12(14)11(2)16-17/h10H,3-9H2,1-2H3,(H,15,18)
InChIKeyVXPZFHGQWVQBQQ-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.93
Rot. Bonds8

About 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide

3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide (PubChem CID 19543945) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide
PubChem CID19543945
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide
SMILESCCCCCCNC(=O)CCn1cc(Cl)c(C)n1
InChIInChI=1S/C13H22ClN3O/c1-3-4-5-6-8-15-13(18)7-9-17-10-12(14)11(2)16-17/h10H,3-9H2,1-2H3,(H,15,18)
InChIKeyVXPZFHGQWVQBQQ-UHFFFAOYSA-N
XLogP2.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539616
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559737
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19544146
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565980
methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate
CID 146100006
N-butyl-3-(4-chloropyrazol-1-yl)propanamide
CID 19539689
3-(4-chloro-3-methylpyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19544017
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
CID 19521011
3-(4-chloro-3-methylpyrazol-1-yl)-N-phenylpropanamide
CID 19544009
3-(3-methyl-4-nitropyrazol-1-yl)-N-propylpropanamide
CID 19539837
3-(4-chloro-3-methylpyrazol-1-yl)-N-cyclohexylpropanamide
CID 19544037
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide?
The IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide (CID 19543945) is 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide.
What is the SMILES notation for 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide?
The canonical SMILES for 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide is CCCCCCNC(=O)CCn1cc(Cl)c(C)n1.
What is the InChIKey of 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide?
The InChIKey is VXPZFHGQWVQBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-3-4-5-6-8-15-13(18)7-9-17-10-12(14)11(2)16-17/h10H,3-9H2,1-2H3,(H,15,18).
What are the key properties of 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide?
3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide has a molecular weight of 271.79 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide is sourced from PubChem (CID 19543945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).